GENERAL INFO

Title: 000146834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -867.841827720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1529 -3.3790 -1.8020 3.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8654 -103.8033 -99.7331 -7.8208 -8.4193 3.4043

JOB |

Energies

Energy Value Units
SCF Done: -867.841876936 Eh
Zero-point correction 0.198404 Eh
Thermal correction to Energy 0.213210 Eh
Thermal correction to Enthalpy 0.214154 Eh
Thermal correction to Gibbs Free Energy 0.156157 Eh
Sum of electronic and zero-point Energies -867.643473 Eh
Sum of electronic and thermal Energies -867.628667 Eh
Sum of electronic and thermal Enthalpies -867.627723 Eh
Sum of electronic and thermal Free Energies -867.685720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1059 -2.7711 2.6450 3.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6507 -105.4024 -98.5641 4.8028 -9.6688 -1.5348

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